7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H31N3O2S — CID 121313542

IUPAC7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCCC1)C3
InChIInChI=1S/C25H31N3O2S/c1-30-21-10-6-5-9-18(21)15-28-16-27-24-23(25(28)29)20-12-11-19(13-22(20)31-24)26-14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19,26H,2-4,7-8,11-15H2,1H3
InChIKeyQLUQXASYPDHDNG-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.54
Rot. Bonds6

About 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313542) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313542
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCCC1)C3
InChIInChI=1S/C25H31N3O2S/c1-30-21-10-6-5-9-18(21)15-28-16-27-24-23(25(28)29)20-12-11-19(13-22(20)31-24)26-14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19,26H,2-4,7-8,11-15H2,1H3
InChIKeyQLUQXASYPDHDNG-UHFFFAOYSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313542) is 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCCC1)C3.
What is the InChIKey of 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QLUQXASYPDHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-30-21-10-6-5-9-18(21)15-28-16-27-24-23(25(28)29)20-12-11-19(13-22(20)31-24)26-14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19,26H,2-4,7-8,11-15H2,1H3.
What are the key properties of 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 437.61 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethylamino)-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).